(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C24H17BrClNO3S — CID 126075260

About (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126075260) has the molecular formula C24H17BrClNO3S and a molecular weight of 514.83 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126075260
• Molecular Formula: C24H17BrClNO3S
• Molecular Weight: 514.83 g/mol
• Exact Mass: 512.98
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O
• InChI: InChI=1S/C24H17BrClNO3S/c1-2-10-27-23(28)21(31-24(27)29)13-15-11-19(25)22(20(26)12-15)30-14-17-8-5-7-16-6-3-4-9-18(16)17/h2-9,11-13H,1,10,14H2/b21-13+
• InChIKey: UIJXVWBDMKRCAA-FYJGNVAPSA-N
• XLogP: 7.06
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.83
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126075260) is (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)C1=O.

What is the InChIKey of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The InChIKey is UIJXVWBDMKRCAA-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H17BrClNO3S/c1-2-10-27-23(28)21(31-24(27)29)13-15-11-19(25)22(20(26)12-15)30-14-17-8-5-7-16-6-3-4-9-18(16)17/h2-9,11-13H,1,10,14H2/b21-13+.

What are the key properties of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 514.83 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).